Cyanine3 tetrazine

Product Introduction

Cyanine3 tetrazine is a fluorescent dye with tetrazine moiety for a conjugation reaction called TCO (trans-cyclooctene) ligation. Actually, tetrazines react not only with trans-cyclooctenes, but also with (methyl)cyclopropenes and strained non-benzo-fused cycloalkynes.Cyanine3 is a moderately hydrophobic dye, enabling labeling in non-aqueous environment as well as in aqueous media containing some organic co-solvent like acetonitrile or DMSO. For reactions in purely aqueous media, a sulfonated version of this reagent is available.

Chemical Information
Purity	NMR 1H, HPLC-MS (95%)
IUPAC Name	6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]hexanamide
Canonical SMILES	CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)CCCCCN3C4=CC=CC=C4C(C3=CC=CC5=[N+](C6=CC=CC=C6C5(C)C)C)(C)C
InChI	InChI=1S/C40H45N7O/c1-28-42-44-38(45-43-28)30-24-22-29(23-25-30)27-41-37(48)21-8-7-13-26-47-34-18-12-10-16-32(34)40(4,5)36(47)20-14-19-35-39(2,3)31-15-9-11-17-33(31)46(35)6/h9-12,14-20,22-25H,7-8,13,21,26-27H2,1-6H3/p+1
InChI Key	LZSZEWSNRFPYNS-UHFFFAOYSA-O
Solubility	good in DCM, DMSO, DMF
Appearance	dark red solid

Computed Properties
XLogP3	6.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	640.37638412 g/mol
Monoisotopic Mass	640.37638412 g/mol
Topological Polar Surface Area	86.9Ų
Heavy Atom Count	48
Formal Charge	1
Complexity	1190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes